CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193105 (2535567)

Formula C₂₃H₁₂F₃N₃O₄

MW 451.37

InChIKey AKUIFYOZECGECY-SCXYCHFONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 5.15396

PSA 127.12

MR 109.301

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.09959

PM7_Total_Energy_ev -6121.95392

PM7_Electronic_Energy_ev -42731.96235

PM7_Dipole_Debye 7.82969

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -2.248

PM7_COSMO_Area_square_ang 437.39

PM7_COSMO_Volue_cubic_ang 489.77

PM7_Electron_Affinity_ev 2.248

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 7.347

PM7_Global_Hardness_ev 3.6735

PM7_Global_Softness_ev 0.2722199537226079

PM7_Chemical_Potential_ev -5.9215

PM7_Electronigativity_ev 5.9215

PM7_Back_Donation_Energy_ev -0.918375

PM7_Electrophilicity_ev 4.772582312508507

OPENEYE_Name 4-[5-[(~{E})-2-cyano-3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxo-prop-1-enyl]-2-furyl]benzoic acid

SMILES C(#N)c1ccc(cc1C(F)(F)F)NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O)O)C#N

Canonical_SMILES N#C/C(=Cc1ccc(o1)c1ccc(cc1)C(=O)O)/C(=O)Nc1ccc(c(c1)C(F)(F)F)C#N

InChI 1/C23H12F3N3O4/c24-23(25,26)19-10-17(6-5-15(19)11-27)29-21(30)16(12-28)9-18-7-8-20(33-18)13-1-3-14(4-2-13)22(31)32/h1-10H,(H,29,30)(H,31,32)/f/h29,31H

InChI_3D 1S/C23H12F3N3O4/c24-23(25,26)19-10-17(6-5-15(19)11-27)29-21(30)16(12-28)9-18-7-8-20(33-18)13-1-3-14(4-2-13)22(31)32/h1-10H,(H,29,30)(H,31,32)/b16-9+

AuxInfo 1/1/N:4,5,6,7,3,8,10,9,19,11,1,2,13,14,12,20,16,18,15,17,22,21,23,31,32,33,24,25,26,28,27,30,29/E:(1,2)(3,4)(24,25,26)(31,32)/F:4,5,6,7,3,8,10,9,19,11,1,2,13,14,12,20,16,18,15,17,22,21,23,31,32,33,24,25,26,28,30,27,29/E:(1,2)(3,4)(24,25,26)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHH/rB:;;;;d4;s5;d3;;s9;;s1s3;s4d5;s6d7;s11d12;s8d11;d9s13;d10;s18;s2w19;s14;s20;s15;t1;t2;s16s22;d21;d22;s17s18;s21;s23;s23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s26;s30;/rC:7.4507,4.7568,0;1.7319,2.9075,0;6.2928,3.4706,0;-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;5.3363,3.1614,0;;1.0015,0,0;4.8025,4.8122,0;6.4992,4.4491,0;-1.2577,1.2604,0;-3.1699,1.8809,0;5.7589,5.1215,0;4.5863,3.8306,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;-4.1211,2.1895,0;3.4256,2.545,0;5.9696,6.099,0;8.4022,5.0645,0;.9897,3.5777,0;3.6348,3.5229,0;-4.3294,3.1676,0;4.1678,1.8749,0;.5008,1.5426,0;-4.864,1.5201,0;4.9921,6.3097,0;6.9472,5.8883,0;6.1803,7.0766,0;6.6643,3.1361,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;5.2331,2.6721,0;-.2944,-.4041,0;1.2949,-.4049,0;4.4324,5.1484,0;2.6359,.9244,0;3.2637,3.858,0;-5.3396,1.6744,0;

Duplicates CHEMBL5193105

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193105.sdf

Formula	C₂₃H₁₂F₃N₃O₄
MW	451.37
InChIKey	AKUIFYOZECGECY-SCXYCHFONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	5.15396
PSA	127.12
MR	109.301
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.09959
PM7_Total_Energy_ev	-6121.95392
PM7_Electronic_Energy_ev	-42731.96235
PM7_Dipole_Debye	7.82969
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-2.248
PM7_COSMO_Area_square_ang	437.39
PM7_COSMO_Volue_cubic_ang	489.77
PM7_Electron_Affinity_ev	2.248
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	7.347
PM7_Global_Hardness_ev	3.6735
PM7_Global_Softness_ev	0.2722199537226079
PM7_Chemical_Potential_ev	-5.9215
PM7_Electronigativity_ev	5.9215
PM7_Back_Donation_Energy_ev	-0.918375
PM7_Electrophilicity_ev	4.772582312508507
OPENEYE_Name	4-[5-[(~{E})-2-cyano-3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxo-prop-1-enyl]-2-furyl]benzoic acid
SMILES	C(#N)c1ccc(cc1C(F)(F)F)NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)C(=O)O)C#N
Canonical_SMILES	N#C/C(=Cc1ccc(o1)c1ccc(cc1)C(=O)O)/C(=O)Nc1ccc(c(c1)C(F)(F)F)C#N
InChI	1/C23H12F3N3O4/c24-23(25,26)19-10-17(6-5-15(19)11-27)29-21(30)16(12-28)9-18-7-8-20(33-18)13-1-3-14(4-2-13)22(31)32/h1-10H,(H,29,30)(H,31,32)/f/h29,31H
InChI_3D	1S/C23H12F3N3O4/c24-23(25,26)19-10-17(6-5-15(19)11-27)29-21(30)16(12-28)9-18-7-8-20(33-18)13-1-3-14(4-2-13)22(31)32/h1-10H,(H,29,30)(H,31,32)/b16-9+
AuxInfo	1/1/N:4,5,6,7,3,8,10,9,19,11,1,2,13,14,12,20,16,18,15,17,22,21,23,31,32,33,24,25,26,28,27,30,29/E:(1,2)(3,4)(24,25,26)(31,32)/F:4,5,6,7,3,8,10,9,19,11,1,2,13,14,12,20,16,18,15,17,22,21,23,31,32,33,24,25,26,28,30,27,29/E:(1,2)(3,4)(24,25,26)/rA:45nCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOFFFHHHHHHHHHHHH/rB:;;;;d4;s5;d3;;s9;;s1s3;s4d5;s6d7;s11d12;s8d11;d9s13;d10;s18;s2w19;s14;s20;s15;t1;t2;s16s22;d21;d22;s17s18;s21;s23;s23;s23;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s26;s30;/rC:7.4507,4.7568,0;1.7319,2.9075,0;6.2928,3.4706,0;-1.9986,.5888,0;-1.4632,2.2391,0;-2.9548,.899,0;-2.4193,2.5493,0;5.3363,3.1614,0;;1.0015,0,0;4.8025,4.8122,0;6.4992,4.4491,0;-1.2577,1.2604,0;-3.1699,1.8809,0;5.7589,5.1215,0;4.5863,3.8306,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;2.4741,2.2373,0;-4.1211,2.1895,0;3.4256,2.545,0;5.9696,6.099,0;8.4022,5.0645,0;.9897,3.5777,0;3.6348,3.5229,0;-4.3294,3.1676,0;4.1678,1.8749,0;.5008,1.5426,0;-4.864,1.5201,0;4.9921,6.3097,0;6.9472,5.8883,0;6.1803,7.0766,0;6.6643,3.1361,0;-1.8938,.0999,0;-1.0912,2.5733,0;-3.3252,.5632,0;-2.522,3.0387,0;5.2331,2.6721,0;-.2944,-.4041,0;1.2949,-.4049,0;4.4324,5.1484,0;2.6359,.9244,0;3.2637,3.858,0;-5.3396,1.6744,0;
Duplicates	CHEMBL5193105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193105.sdf